ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate

C11H14N4O2 — CID 91811951

IUPACethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nnn2CCN
InChIInChI=1S/C11H14N4O2/c1-2-17-11(16)8-3-4-10-9(7-8)13-14-15(10)6-5-12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyQAONMQNXDCHCQS-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.57
Rot. Bonds4

About ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate

ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate (PubChem CID 91811951) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
PubChem CID91811951
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Nameethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate
SMILESCCOC(=O)c1ccc2c(c1)nnn2CCN
InChIInChI=1S/C11H14N4O2/c1-2-17-11(16)8-3-4-10-9(7-8)13-14-15(10)6-5-12/h3-4,7H,2,5-6,12H2,1H3
InChIKeyQAONMQNXDCHCQS-UHFFFAOYSA-N
XLogP0.57
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-(2-phenylethyl)benzotriazole-5-carboxylate
CID 4913004
ethyl 3-[(1-propylbenzotriazole-5-carbonyl)amino]benzoate
CID 53051718
cyanomethyl 1-ethylbenzotriazole-5-carboxylate
CID 7806064
(3,4-dichlorophenyl)methyl 1-ethylbenzotriazole-5-carboxylate
CID 7806069
ethyl 4-[2-[5-(propan-2-ylcarbamoyl)benzotriazol-1-yl]ethylcarbamoylamino]benzoate
CID 53121107
[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806027
2-(4-methoxyphenoxy)ethyl 1-ethylbenzotriazole-5-carboxylate
CID 7805787
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7805763
1-(3-amino-3-oxopropyl)benzotriazole-5-carboxylic acid
CID 43553609
(4-ethylphenyl) 1-ethylbenzotriazole-5-carboxylate
CID 18082407
ethyl 1-(4-aminobutyl)indazole-5-carboxylate
CID 10659083
[2-(2,4-dimethylanilino)-2-oxoethyl] 1-ethylbenzotriazole-5-carboxylate
CID 7806151

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate?
The IUPAC name of ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate (CID 91811951) is ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate?
The canonical SMILES for ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate is CCOC(=O)c1ccc2c(c1)nnn2CCN.
What is the InChIKey of ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate?
The InChIKey is QAONMQNXDCHCQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-2-17-11(16)8-3-4-10-9(7-8)13-14-15(10)6-5-12/h3-4,7H,2,5-6,12H2,1H3.
What are the key properties of ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate?
ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate has a molecular weight of 234.26 g/mol, XLogP of 0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-aminoethyl)benzotriazole-5-carboxylate is sourced from PubChem (CID 91811951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).